Molecule

ID:61314

General Information
Structure
Molecular Formula
C₁₆H₁₂O₃
Molecular Mass
252.26468
Exact Mass
252.07864424
Charge
0
InChI
InChI=1S/C16H12O3/c1-10-15(11-5-3-2-4-6-11)16(18)13-8-7-12(17)9-14(13)19-10/h2-9,17H,1H3
InChIKey
BBCDTCKKROIGAB-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C
Isomeric Smiles
c1(c(=O)c2c(oc1C)cc(cc2)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
6.4695826
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1921523
LogD (pH = 7.4)
2.2824757
Log P
3.2360756
Molar Refractivity
73.5402
Polarizability
27.711554
Polar Surface Area
46.53
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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